Methyl 3-chloro-2,2-dimethylpropanoate

Base Information

• Chemical Name: Methyl 3-chloro-2,2-dimethylpropanoate
• CAS No.: 21491-96-3
• Molecular Formula: C6H11ClO2
• Molecular Weight: 150.605
• Hs Code.: 2915900090
• European Community (EC) Number: 606-782-5
• DSSTox Substance ID: DTXSID70337517
• Nikkaji Number: J100.004G
• Wikidata: Q82105368
• Mol file: 21491-96-3.mol

Synonyms:Methyl 3-chloro-2,2-dimethylpropanoate;21491-96-3;3-Chloro-2,2-dimethylpropionic acid methyl ester;Propanoic acid, 3-chloro-2,2-dimethyl-, methyl ester;Methyl chloropivalate;methyl 3-chloro-2,2-dimethylpropionate;SCHEMBL2325628;DTXSID70337517;AKOS006383207;Methyl3-chloro-2,2-dimethylpropanoate;Methyl 3-chloro-2,2-dimethylpropanoate #;CS-0140564;EN300-100287;Propionic acid, 3-chloro-2,2-dimethyl-, methyl ester

Chemical Property of Methyl 3-chloro-2,2-dimethylpropanoate

Chemical Property:

• Vapor Pressure: 2.33mmHg at 25°C
• Boiling Point: 160.9°C at 760 mmHg
• Flash Point: 56°C
• PSA: 26.30000
• Density: 1.056g/cm³
• LogP: 1.42440
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.0447573
• Heavy Atom Count: 9
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CCl)C(=O)OC

Technology Process of Methyl 3-chloro-2,2-dimethylpropanoate

There total 8 articles about Methyl 3-chloro-2,2-dimethylpropanoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.7%

Methyl 2,2-dimethyl-3-hydroxypropionate (14002-80-3) → methyl 3-chloro-2,2-dimethylpropionate (21491-96-3)

Guidance literature:

Reference yield: 73.0%

methanol (67-56-1) + 1,1,4-trichloro-1-(phenylthio)-3,3,-dimethyl-2-butanone (146679-15-4) → methyl 3-chloro-2,2-dimethylpropionate (21491-96-3)

Guidance literature:

With sodium methylate; for 20h; Ambient temperature;

DOI:10.1021/jo00102a022

Reference yield:

Methyl pivalate (598-98-1) → Chloromethyl pivalate (18997-19-8) + methyl 3-chloro-2,2-dimethylpropionate (21491-96-3)

Guidance literature:

With chlorine; In neat (no solvent); Product distribution; Ambient temperature; liquid phase chlorination of the aliphatic C₅-carboxylic acids and their chlorides, methyl esters and chloromethyl esters, relative reactivity of each hydrogen atoms;

upstream raw materials:

methanol

3-chloropivalic acid

1,3-Dichloro-3-methyl-2-butanone

sodium methylate

Downstream raw materials:

4,4-dimethyl-3-isoxazolidinone